Highly efficient metalloporphyrin-based nanosensors for NO detection

Literature Information

Publication Date 2022-05-30
DOI 10.1039/D2CP01553F
Impact Factor 3.676
Authors

Azar Ostovan, S. Shahab Naghavi


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Abstract

Research interest in chemical gas detection has been directed towards developing highly selective bio-inspired and eco-friendly materials that allow the integration of sensors in daily human life, such as the Internet of Things (IoT). In this regard, chemical sensors for detecting air pollutants are urgently needed for environmental safety. For instance, acute exposure to the colorless nitrogen oxide (NO)—as an anthropogenic gas—causes several diseases such as methemoglobinemia, emphysema, and bronchiolitis, to name just three. In the present work, to find materials for sensing the dilute amount of NO, we use the density functional non-equilibrium Green's function formalism to thoroughly screen the bio-inspired metalloporphyrin (MPor) based junctions. The detailed analysis of adsorption energy, sensitivity, recovery time, and selectivity reveals that the nature of the central M, mainly its orbitals’ energy ordering, affects the overall performance of MPors for sensor applications. We find that the the CrPor-based device is sensitive (≈0.85%) and also selective, in comparison with other pollutants like CO and CO2, toward NO detection. The contaminated sensor then can be recovered within 0.25 s at a small bias voltage of 0.5 V. The bio-inspired CrPor molecules are thus promising materials for designing superior NO nanoscale chemical sensors. Our computational approach provides a basis for the future optimization and development of gas nanosensors awaiting further experimental validations.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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